Showing NP-Card for lancemaside A (NP0037260)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:13:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037260 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | lancemaside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lancemaside A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. lancemaside A is found in Aster tataricus , Codonopsis lanceolata, Codonopsis tangshen OLIV. and Kalimeris shimadae. lancemaside A was first documented in 2013 (PMID: 23352442). Based on a literature review a significant number of articles have been published on lancemaside A (PMID: 32731264) (PMID: 32471314) (PMID: 31350796) (PMID: 31126276) (PMID: 30264325) (PMID: 27313637). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037260 (lancemaside A)
Mrv1652306202122133D
173182 0 0 0 0 999 V2000
0.7783 5.6677 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 4.9929 -1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7026 4.5151 -2.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 3.1314 -2.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9084 2.7882 -4.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 1.8134 -4.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2955 2.4948 -6.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 2.0089 -6.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 2.4691 -5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 3.2732 -4.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 1.8767 -5.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9886 2.6019 -6.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8126 3.8211 -6.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9977 3.4457 -5.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2332 3.0801 -6.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 4.6742 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 2.2432 -4.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1292 2.1555 -4.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7491 1.2595 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.8350 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 1.1618 -0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1412 -0.3706 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5358 -1.0442 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1147 -0.5247 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -0.6996 2.0423 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 -1.4837 3.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1581 -2.9989 3.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7417 -3.7037 4.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -3.5477 5.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9776 -2.6660 6.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -3.0894 6.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5229 -2.4014 6.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.4404 5.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -2.9041 6.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -4.6118 6.8272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4811 -4.9903 7.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -5.2718 7.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6498 -6.6895 7.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -4.9522 6.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1606 -5.0681 6.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -3.4653 1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2391 -3.4538 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -4.9549 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -2.6010 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 -3.0095 -0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4396 -2.3657 -1.8899 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5118 -0.8130 -1.8537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0579 -0.2802 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 -0.2284 -3.0861 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7905 -0.9798 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 -0.4229 -4.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2342 0.3538 -5.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4886 -0.1992 -6.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.3096 -7.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 0.9429 -7.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4102 -0.0273 -6.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2445 -0.7404 -6.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 0.7093 -5.3825 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2394 -0.2737 -4.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 2.3117 -1.8583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8468 0.9349 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 2.9264 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0027 1.8851 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 3.8921 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 4.4241 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 4.6473 1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8424 5.6473 2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 5.1928 3.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8943 4.0229 4.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4179 4.4427 4.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 2.8471 3.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9873 2.2206 3.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 1.2016 4.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8289 1.8245 5.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.8679 6.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3647 -0.0029 5.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7172 -0.9772 6.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -0.6852 4.4365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1133 -1.3969 3.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 0.3526 3.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0898 -0.3373 2.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 3.3545 2.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3462 3.5807 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 4.9301 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 6.3383 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 6.2570 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 5.7744 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 2.9420 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 1.3716 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 3.5809 -5.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 2.9264 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.9267 -7.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 4.5354 -5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 4.3362 -7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 2.2291 -6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 3.9201 -6.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0816 2.8106 -5.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 4.9601 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 4.4737 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 5.5383 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.3187 -4.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 2.3222 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 3.1743 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 2.8976 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 1.6290 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 1.4160 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -0.7390 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.4608 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -1.1845 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -0.4111 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 0.3696 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -0.8935 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 -1.2076 4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -1.1690 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -3.3028 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -3.1097 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7470 7.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -3.6583 7.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -4.9615 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -5.9470 7.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -4.9386 8.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.0612 7.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -5.7150 5.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 -4.8861 5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -2.5079 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -3.6595 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -4.2266 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -5.4056 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -5.5634 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -5.0560 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.8338 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -4.0928 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -2.7663 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -2.7921 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 -2.7003 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 0.8079 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -0.7219 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -0.5483 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.0053 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -1.0257 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.5089 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -1.4919 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -0.1047 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 0.1785 -6.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.1240 -6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 0.6775 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.9037 -8.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 -0.7973 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -1.2376 -5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 1.1267 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 0.2056 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 2.3045 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.6382 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 3.4722 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 2.3792 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 3.3203 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 5.0860 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 4.9332 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 6.0407 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 3.7375 5.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 5.2169 5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 2.1038 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.5666 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 0.2653 6.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 1.4176 7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 0.6192 5.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -1.6325 6.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -1.4461 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.6826 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 0.9959 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 0.3595 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 2.5720 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 4.1086 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
45 46 1 0 0 0 0
9 8 1 0 0 0 0
46 47 1 0 0 0 0
9 10 2 0 0 0 0
22 47 1 0 0 0 0
35 36 1 0 0 0 0
18 17 1 0 0 0 0
31 32 1 0 0 0 0
11 12 1 0 0 0 0
32 34 1 0 0 0 0
12 13 1 0 0 0 0
32 33 2 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
14 15 1 6 0 0 0
37 38 1 0 0 0 0
14 16 1 0 0 0 0
22 21 1 0 0 0 0
11 9 1 1 0 0 0
47 49 1 0 0 0 0
19 20 2 0 0 0 0
73 80 1 0 0 0 0
80 78 1 0 0 0 0
78 76 1 0 0 0 0
76 75 1 0 0 0 0
75 74 1 0 0 0 0
74 73 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
80 81 1 0 0 0 0
20 21 1 0 0 0 0
23 22 1 0 0 0 0
39 40 1 0 0 0 0
26 27 1 0 0 0 0
41 42 1 1 0 0 0
29 39 1 0 0 0 0
49 50 1 6 0 0 0
27 28 1 0 0 0 0
39 37 1 0 0 0 0
66 82 1 0 0 0 0
82 71 1 0 0 0 0
71 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
82 83 1 0 0 0 0
41 43 1 0 0 0 0
37 35 1 0 0 0 0
23 24 1 1 0 0 0
26 25 1 0 0 0 0
47 48 1 6 0 0 0
27 41 1 0 0 0 0
19 49 1 0 0 0 0
41 44 1 0 0 0 0
23 25 1 0 0 0 0
7 6 1 0 0 0 0
6 58 1 0 0 0 0
58 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
54 7 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
6 5 1 0 0 0 0
7 8 1 0 0 0 0
23 44 1 0 0 0 0
35 31 1 0 0 0 0
19 18 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 11 1 0 0 0 0
18 11 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
4 60 1 0 0 0 0
60 62 1 0 0 0 0
62 64 1 0 0 0 0
64 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
60 61 1 0 0 0 0
64 65 1 0 0 0 0
44 45 1 0 0 0 0
52 53 1 0 0 0 0
29 28 1 0 0 0 0
73 72 1 0 0 0 0
66 65 1 0 0 0 0
4 5 1 0 0 0 0
62 63 1 0 0 0 0
2 1 1 0 0 0 0
29116 1 6 0 0 0
35119 1 6 0 0 0
37121 1 1 0 0 0
38122 1 0 0 0 0
39123 1 6 0 0 0
40124 1 0 0 0 0
31117 1 1 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 6 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
44131 1 6 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
46134 1 0 0 0 0
46135 1 0 0 0 0
20104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 6 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 6 0 0 0
18103 1 1 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
36120 1 0 0 0 0
34118 1 0 0 0 0
73163 1 1 0 0 0
76166 1 6 0 0 0
77167 1 0 0 0 0
78168 1 1 0 0 0
79169 1 0 0 0 0
80170 1 6 0 0 0
81171 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
66157 1 6 0 0 0
69160 1 1 0 0 0
70161 1 0 0 0 0
71162 1 1 0 0 0
82172 1 6 0 0 0
83173 1 0 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
7 90 1 1 0 0 0
56148 1 6 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
6 89 1 1 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
63155 1 0 0 0 0
4 88 1 6 0 0 0
64156 1 6 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
62154 1 1 0 0 0
60152 1 6 0 0 0
61153 1 0 0 0 0
2 87 1 1 0 0 0
53145 1 0 0 0 0
M END
3D MOL for NP0037260 (lancemaside A)
RDKit 3D
173182 0 0 0 0 0 0 0 0999 V2000
0.7783 5.6677 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 4.9929 -1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7026 4.5151 -2.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 3.1314 -2.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9084 2.7882 -4.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 1.8134 -4.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2955 2.4948 -6.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 2.0089 -6.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 2.4691 -5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 3.2732 -4.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 1.8767 -5.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9886 2.6019 -6.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 3.8211 -6.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 3.4457 -5.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2332 3.0801 -6.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 4.6742 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 2.2432 -4.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 2.1555 -4.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7491 1.2595 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.8350 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 1.1618 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 -0.3706 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5358 -1.0442 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1147 -0.5247 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -0.6996 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -1.4837 3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 -2.9989 3.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7417 -3.7037 4.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -3.5477 5.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9776 -2.6660 6.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -3.0894 6.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5229 -2.4014 6.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.4404 5.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -2.9041 6.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -4.6118 6.8272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4811 -4.9903 7.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -5.2718 7.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6498 -6.6895 7.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -4.9522 6.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1606 -5.0681 6.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -3.4653 1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2391 -3.4538 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -4.9549 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -2.6010 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 -3.0095 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -2.3657 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -0.8130 -1.8537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0579 -0.2802 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 -0.2284 -3.0861 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7905 -0.9798 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 -0.4229 -4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.3538 -5.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4886 -0.1992 -6.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.3096 -7.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 0.9429 -7.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -0.0273 -6.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2445 -0.7404 -6.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 0.7093 -5.3825 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2394 -0.2737 -4.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 2.3117 -1.8583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8468 0.9349 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 2.9264 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0027 1.8851 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 3.8921 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 4.4241 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 4.6473 1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8424 5.6473 2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 5.1928 3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 4.0229 4.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4179 4.4427 4.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 2.8471 3.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9873 2.2206 3.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 1.2016 4.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8289 1.8245 5.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.8679 6.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -0.0029 5.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7172 -0.9772 6.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -0.6852 4.4365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1133 -1.3969 3.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 0.3526 3.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0898 -0.3373 2.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 3.3545 2.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3462 3.5807 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 4.9301 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 6.3383 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 6.2570 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 5.7744 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 2.9420 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 1.3716 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 3.5809 -5.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 2.9264 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.9267 -7.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 4.5354 -5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 4.3362 -7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 2.2291 -6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 3.9201 -6.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0816 2.8106 -5.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 4.9601 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 4.4737 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 5.5383 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.3187 -4.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 2.3222 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 3.1743 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 2.8976 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 1.6290 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 1.4160 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -0.7390 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.4608 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -1.1845 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -0.4111 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 0.3696 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -0.8935 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 -1.2076 4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -1.1690 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -3.3028 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -3.1097 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7470 7.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -3.6583 7.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -4.9615 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -5.9470 7.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -4.9386 8.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.0612 7.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -5.7150 5.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 -4.8861 5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -2.5079 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -3.6595 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -4.2266 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -5.4056 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -5.5634 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -5.0560 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.8338 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -4.0928 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -2.7663 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -2.7921 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 -2.7003 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 0.8079 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -0.7219 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -0.5483 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.0053 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -1.0257 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.5089 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -1.4919 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -0.1047 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 0.1785 -6.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.1240 -6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 0.6775 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.9037 -8.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 -0.7973 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -1.2376 -5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 1.1267 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 0.2056 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 2.3045 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.6382 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 3.4722 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 2.3792 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 3.3203 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 5.0860 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 4.9332 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 6.0407 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 3.7375 5.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 5.2169 5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 2.1038 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.5666 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 0.2653 6.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 1.4176 7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 0.6192 5.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -1.6325 6.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -1.4461 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.6826 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 0.9959 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 0.3595 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 2.5720 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 4.1086 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
45 46 1 0
9 8 1 0
46 47 1 0
9 10 2 0
22 47 1 0
35 36 1 0
18 17 1 0
31 32 1 0
11 12 1 0
32 34 1 0
12 13 1 0
32 33 2 0
13 14 1 0
14 17 1 0
14 15 1 6
37 38 1 0
14 16 1 0
22 21 1 0
11 9 1 1
47 49 1 0
19 20 2 0
73 80 1 0
80 78 1 0
78 76 1 0
76 75 1 0
75 74 1 0
74 73 1 0
76 77 1 0
78 79 1 0
80 81 1 0
20 21 1 0
23 22 1 0
39 40 1 0
26 27 1 0
41 42 1 1
29 39 1 0
49 50 1 6
27 28 1 0
39 37 1 0
66 82 1 0
82 71 1 0
71 69 1 0
69 68 1 0
68 67 1 0
67 66 1 0
69 70 1 0
71 72 1 0
82 83 1 0
41 43 1 0
37 35 1 0
23 24 1 1
26 25 1 0
47 48 1 6
27 41 1 0
19 49 1 0
41 44 1 0
23 25 1 0
7 6 1 0
6 58 1 0
58 56 1 0
56 55 1 0
55 54 1 0
54 7 1 0
56 57 1 0
58 59 1 0
6 5 1 0
7 8 1 0
23 44 1 0
35 31 1 0
19 18 1 0
49 51 1 0
51 52 1 0
52 11 1 0
18 11 1 0
31 30 1 0
30 29 1 0
4 60 1 0
60 62 1 0
62 64 1 0
64 2 1 0
2 3 1 0
3 4 1 0
60 61 1 0
64 65 1 0
44 45 1 0
52 53 1 0
29 28 1 0
73 72 1 0
66 65 1 0
4 5 1 0
62 63 1 0
2 1 1 0
29116 1 6
35119 1 6
37121 1 1
38122 1 0
39123 1 6
40124 1 0
31117 1 1
26113 1 0
26114 1 0
27115 1 6
25111 1 0
25112 1 0
44131 1 6
45132 1 0
45133 1 0
46134 1 0
46135 1 0
20104 1 0
21105 1 0
21106 1 0
22107 1 6
42125 1 0
42126 1 0
42127 1 0
50139 1 0
50140 1 0
50141 1 0
43128 1 0
43129 1 0
43130 1 0
24108 1 0
24109 1 0
24110 1 0
48136 1 0
48137 1 0
48138 1 0
51142 1 0
51143 1 0
52144 1 6
18103 1 1
12 91 1 0
12 92 1 0
13 93 1 0
13 94 1 0
17101 1 0
17102 1 0
15 95 1 0
15 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
16100 1 0
36120 1 0
34118 1 0
73163 1 1
76166 1 6
77167 1 0
78168 1 1
79169 1 0
80170 1 6
81171 1 0
75164 1 0
75165 1 0
66157 1 6
69160 1 1
70161 1 0
71162 1 1
82172 1 6
83173 1 0
68158 1 0
68159 1 0
7 90 1 1
56148 1 6
57149 1 0
58150 1 6
59151 1 0
6 89 1 1
55146 1 0
55147 1 0
63155 1 0
4 88 1 6
64156 1 6
1 84 1 0
1 85 1 0
1 86 1 0
62154 1 1
60152 1 6
61153 1 0
2 87 1 1
53145 1 0
M END
3D SDF for NP0037260 (lancemaside A)
Mrv1652306202122133D
173182 0 0 0 0 999 V2000
0.7783 5.6677 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 4.9929 -1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7026 4.5151 -2.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 3.1314 -2.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9084 2.7882 -4.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 1.8134 -4.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2955 2.4948 -6.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 2.0089 -6.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 2.4691 -5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 3.2732 -4.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 1.8767 -5.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9886 2.6019 -6.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8126 3.8211 -6.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9977 3.4457 -5.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2332 3.0801 -6.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 4.6742 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 2.2432 -4.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1292 2.1555 -4.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7491 1.2595 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.8350 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 1.1618 -0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1412 -0.3706 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5358 -1.0442 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1147 -0.5247 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -0.6996 2.0423 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 -1.4837 3.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1581 -2.9989 3.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7417 -3.7037 4.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -3.5477 5.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9776 -2.6660 6.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -3.0894 6.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5229 -2.4014 6.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.4404 5.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -2.9041 6.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -4.6118 6.8272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4811 -4.9903 7.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -5.2718 7.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6498 -6.6895 7.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -4.9522 6.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1606 -5.0681 6.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -3.4653 1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2391 -3.4538 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -4.9549 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -2.6010 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 -3.0095 -0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4396 -2.3657 -1.8899 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5118 -0.8130 -1.8537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0579 -0.2802 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 -0.2284 -3.0861 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7905 -0.9798 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 -0.4229 -4.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2342 0.3538 -5.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4886 -0.1992 -6.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.3096 -7.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 0.9429 -7.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4102 -0.0273 -6.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2445 -0.7404 -6.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 0.7093 -5.3825 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2394 -0.2737 -4.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 2.3117 -1.8583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8468 0.9349 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 2.9264 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0027 1.8851 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 3.8921 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 4.4241 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 4.6473 1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8424 5.6473 2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 5.1928 3.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8943 4.0229 4.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4179 4.4427 4.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 2.8471 3.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9873 2.2206 3.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 1.2016 4.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8289 1.8245 5.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.8679 6.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3647 -0.0029 5.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7172 -0.9772 6.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -0.6852 4.4365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1133 -1.3969 3.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 0.3526 3.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0898 -0.3373 2.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 3.3545 2.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3462 3.5807 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 4.9301 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 6.3383 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 6.2570 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 5.7744 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 2.9420 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 1.3716 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 3.5809 -5.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 2.9264 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.9267 -7.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 4.5354 -5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 4.3362 -7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 2.2291 -6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 3.9201 -6.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0816 2.8106 -5.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 4.9601 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 4.4737 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 5.5383 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.3187 -4.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 2.3222 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 3.1743 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 2.8976 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 1.6290 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 1.4160 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -0.7390 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.4608 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -1.1845 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -0.4111 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 0.3696 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -0.8935 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 -1.2076 4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -1.1690 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -3.3028 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -3.1097 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7470 7.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -3.6583 7.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -4.9615 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -5.9470 7.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -4.9386 8.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.0612 7.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -5.7150 5.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 -4.8861 5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -2.5079 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -3.6595 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -4.2266 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -5.4056 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -5.5634 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -5.0560 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.8338 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -4.0928 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -2.7663 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -2.7921 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 -2.7003 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 0.8079 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -0.7219 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -0.5483 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.0053 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -1.0257 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.5089 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -1.4919 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -0.1047 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 0.1785 -6.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.1240 -6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 0.6775 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.9037 -8.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 -0.7973 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -1.2376 -5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 1.1267 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 0.2056 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 2.3045 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.6382 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 3.4722 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 2.3792 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 3.3203 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 5.0860 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 4.9332 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 6.0407 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 3.7375 5.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 5.2169 5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 2.1038 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.5666 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 0.2653 6.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 1.4176 7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 0.6192 5.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -1.6325 6.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -1.4461 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.6826 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 0.9959 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 0.3595 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 2.5720 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 4.1086 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
45 46 1 0 0 0 0
9 8 1 0 0 0 0
46 47 1 0 0 0 0
9 10 2 0 0 0 0
22 47 1 0 0 0 0
35 36 1 0 0 0 0
18 17 1 0 0 0 0
31 32 1 0 0 0 0
11 12 1 0 0 0 0
32 34 1 0 0 0 0
12 13 1 0 0 0 0
32 33 2 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
14 15 1 6 0 0 0
37 38 1 0 0 0 0
14 16 1 0 0 0 0
22 21 1 0 0 0 0
11 9 1 1 0 0 0
47 49 1 0 0 0 0
19 20 2 0 0 0 0
73 80 1 0 0 0 0
80 78 1 0 0 0 0
78 76 1 0 0 0 0
76 75 1 0 0 0 0
75 74 1 0 0 0 0
74 73 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
80 81 1 0 0 0 0
20 21 1 0 0 0 0
23 22 1 0 0 0 0
39 40 1 0 0 0 0
26 27 1 0 0 0 0
41 42 1 1 0 0 0
29 39 1 0 0 0 0
49 50 1 6 0 0 0
27 28 1 0 0 0 0
39 37 1 0 0 0 0
66 82 1 0 0 0 0
82 71 1 0 0 0 0
71 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
82 83 1 0 0 0 0
41 43 1 0 0 0 0
37 35 1 0 0 0 0
23 24 1 1 0 0 0
26 25 1 0 0 0 0
47 48 1 6 0 0 0
27 41 1 0 0 0 0
19 49 1 0 0 0 0
41 44 1 0 0 0 0
23 25 1 0 0 0 0
7 6 1 0 0 0 0
6 58 1 0 0 0 0
58 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
54 7 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
6 5 1 0 0 0 0
7 8 1 0 0 0 0
23 44 1 0 0 0 0
35 31 1 0 0 0 0
19 18 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 11 1 0 0 0 0
18 11 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
4 60 1 0 0 0 0
60 62 1 0 0 0 0
62 64 1 0 0 0 0
64 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
60 61 1 0 0 0 0
64 65 1 0 0 0 0
44 45 1 0 0 0 0
52 53 1 0 0 0 0
29 28 1 0 0 0 0
73 72 1 0 0 0 0
66 65 1 0 0 0 0
4 5 1 0 0 0 0
62 63 1 0 0 0 0
2 1 1 0 0 0 0
29116 1 6 0 0 0
35119 1 6 0 0 0
37121 1 1 0 0 0
38122 1 0 0 0 0
39123 1 6 0 0 0
40124 1 0 0 0 0
31117 1 1 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 6 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
44131 1 6 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
46134 1 0 0 0 0
46135 1 0 0 0 0
20104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 6 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 6 0 0 0
18103 1 1 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
36120 1 0 0 0 0
34118 1 0 0 0 0
73163 1 1 0 0 0
76166 1 6 0 0 0
77167 1 0 0 0 0
78168 1 1 0 0 0
79169 1 0 0 0 0
80170 1 6 0 0 0
81171 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
66157 1 6 0 0 0
69160 1 1 0 0 0
70161 1 0 0 0 0
71162 1 1 0 0 0
82172 1 6 0 0 0
83173 1 0 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
7 90 1 1 0 0 0
56148 1 6 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
6 89 1 1 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
63155 1 0 0 0 0
4 88 1 6 0 0 0
64156 1 6 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
62154 1 1 0 0 0
60152 1 6 0 0 0
61153 1 0 0 0 0
2 87 1 1 0 0 0
53145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037260
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,46-,47-,48-,49+,50-,54-,55+,56+,57+/m0/s1
> <INCHI_KEY>
BYBNLTUPSXGVAV-SNSHDPIMSA-N
> <FORMULA>
C57H90O26
> <MOLECULAR_WEIGHT>
1191.321
> <EXACT_MASS>
1190.572033018
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
121.30223557743699
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.74
> <JCHEM_LOGP>
-0.7291989790000012
> <ALOGPS_LOGS>
-3.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.726945780704916
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206157864882
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994956987536
> <JCHEM_POLAR_SURFACE_AREA>
409.66000000000014
> <JCHEM_REFRACTIVITY>
277.6606
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.22e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037260 (lancemaside A)
RDKit 3D
173182 0 0 0 0 0 0 0 0999 V2000
0.7783 5.6677 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 4.9929 -1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7026 4.5151 -2.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 3.1314 -2.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9084 2.7882 -4.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 1.8134 -4.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2955 2.4948 -6.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 2.0089 -6.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 2.4691 -5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 3.2732 -4.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 1.8767 -5.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9886 2.6019 -6.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 3.8211 -6.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 3.4457 -5.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2332 3.0801 -6.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 4.6742 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 2.2432 -4.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 2.1555 -4.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7491 1.2595 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.8350 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 1.1618 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 -0.3706 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5358 -1.0442 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1147 -0.5247 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -0.6996 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -1.4837 3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 -2.9989 3.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7417 -3.7037 4.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -3.5477 5.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9776 -2.6660 6.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -3.0894 6.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5229 -2.4014 6.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.4404 5.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -2.9041 6.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -4.6118 6.8272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4811 -4.9903 7.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -5.2718 7.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6498 -6.6895 7.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -4.9522 6.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1606 -5.0681 6.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -3.4653 1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2391 -3.4538 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -4.9549 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -2.6010 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 -3.0095 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -2.3657 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -0.8130 -1.8537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0579 -0.2802 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 -0.2284 -3.0861 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7905 -0.9798 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 -0.4229 -4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.3538 -5.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4886 -0.1992 -6.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.3096 -7.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 0.9429 -7.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -0.0273 -6.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2445 -0.7404 -6.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 0.7093 -5.3825 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2394 -0.2737 -4.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 2.3117 -1.8583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8468 0.9349 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 2.9264 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0027 1.8851 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 3.8921 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 4.4241 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 4.6473 1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8424 5.6473 2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 5.1928 3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 4.0229 4.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4179 4.4427 4.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 2.8471 3.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9873 2.2206 3.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 1.2016 4.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8289 1.8245 5.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.8679 6.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -0.0029 5.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7172 -0.9772 6.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -0.6852 4.4365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1133 -1.3969 3.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 0.3526 3.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0898 -0.3373 2.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 3.3545 2.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3462 3.5807 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 4.9301 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 6.3383 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 6.2570 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 5.7744 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 2.9420 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 1.3716 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 3.5809 -5.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 2.9264 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.9267 -7.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 4.5354 -5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 4.3362 -7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 2.2291 -6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 3.9201 -6.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0816 2.8106 -5.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 4.9601 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 4.4737 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 5.5383 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.3187 -4.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 2.3222 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 3.1743 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 2.8976 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 1.6290 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 1.4160 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -0.7390 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.4608 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -1.1845 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -0.4111 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 0.3696 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -0.8935 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 -1.2076 4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -1.1690 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -3.3028 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -3.1097 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7470 7.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -3.6583 7.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -4.9615 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -5.9470 7.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -4.9386 8.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.0612 7.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -5.7150 5.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 -4.8861 5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -2.5079 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -3.6595 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -4.2266 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -5.4056 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -5.5634 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -5.0560 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.8338 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -4.0928 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -2.7663 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -2.7921 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 -2.7003 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 0.8079 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -0.7219 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -0.5483 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.0053 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -1.0257 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.5089 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -1.4919 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -0.1047 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 0.1785 -6.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.1240 -6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 0.6775 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.9037 -8.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 -0.7973 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -1.2376 -5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 1.1267 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 0.2056 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 2.3045 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.6382 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 3.4722 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 2.3792 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 3.3203 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 5.0860 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 4.9332 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 6.0407 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 3.7375 5.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 5.2169 5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 2.1038 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.5666 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 0.2653 6.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 1.4176 7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 0.6192 5.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -1.6325 6.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -1.4461 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.6826 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 0.9959 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 0.3595 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 2.5720 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 4.1086 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
45 46 1 0
9 8 1 0
46 47 1 0
9 10 2 0
22 47 1 0
35 36 1 0
18 17 1 0
31 32 1 0
11 12 1 0
32 34 1 0
12 13 1 0
32 33 2 0
13 14 1 0
14 17 1 0
14 15 1 6
37 38 1 0
14 16 1 0
22 21 1 0
11 9 1 1
47 49 1 0
19 20 2 0
73 80 1 0
80 78 1 0
78 76 1 0
76 75 1 0
75 74 1 0
74 73 1 0
76 77 1 0
78 79 1 0
80 81 1 0
20 21 1 0
23 22 1 0
39 40 1 0
26 27 1 0
41 42 1 1
29 39 1 0
49 50 1 6
27 28 1 0
39 37 1 0
66 82 1 0
82 71 1 0
71 69 1 0
69 68 1 0
68 67 1 0
67 66 1 0
69 70 1 0
71 72 1 0
82 83 1 0
41 43 1 0
37 35 1 0
23 24 1 1
26 25 1 0
47 48 1 6
27 41 1 0
19 49 1 0
41 44 1 0
23 25 1 0
7 6 1 0
6 58 1 0
58 56 1 0
56 55 1 0
55 54 1 0
54 7 1 0
56 57 1 0
58 59 1 0
6 5 1 0
7 8 1 0
23 44 1 0
35 31 1 0
19 18 1 0
49 51 1 0
51 52 1 0
52 11 1 0
18 11 1 0
31 30 1 0
30 29 1 0
4 60 1 0
60 62 1 0
62 64 1 0
64 2 1 0
2 3 1 0
3 4 1 0
60 61 1 0
64 65 1 0
44 45 1 0
52 53 1 0
29 28 1 0
73 72 1 0
66 65 1 0
4 5 1 0
62 63 1 0
2 1 1 0
29116 1 6
35119 1 6
37121 1 1
38122 1 0
39123 1 6
40124 1 0
31117 1 1
26113 1 0
26114 1 0
27115 1 6
25111 1 0
25112 1 0
44131 1 6
45132 1 0
45133 1 0
46134 1 0
46135 1 0
20104 1 0
21105 1 0
21106 1 0
22107 1 6
42125 1 0
42126 1 0
42127 1 0
50139 1 0
50140 1 0
50141 1 0
43128 1 0
43129 1 0
43130 1 0
24108 1 0
24109 1 0
24110 1 0
48136 1 0
48137 1 0
48138 1 0
51142 1 0
51143 1 0
52144 1 6
18103 1 1
12 91 1 0
12 92 1 0
13 93 1 0
13 94 1 0
17101 1 0
17102 1 0
15 95 1 0
15 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
16100 1 0
36120 1 0
34118 1 0
73163 1 1
76166 1 6
77167 1 0
78168 1 1
79169 1 0
80170 1 6
81171 1 0
75164 1 0
75165 1 0
66157 1 6
69160 1 1
70161 1 0
71162 1 1
82172 1 6
83173 1 0
68158 1 0
68159 1 0
7 90 1 1
56148 1 6
57149 1 0
58150 1 6
59151 1 0
6 89 1 1
55146 1 0
55147 1 0
63155 1 0
4 88 1 6
64156 1 6
1 84 1 0
1 85 1 0
1 86 1 0
62154 1 1
60152 1 6
61153 1 0
2 87 1 1
53145 1 0
M END
PDB for NP0037260 (lancemaside A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.778 5.668 -1.793 0.00 0.00 C+0 HETATM 2 C UNK 0 2.098 4.993 -1.430 0.00 0.00 C+0 HETATM 3 O UNK 0 2.703 4.515 -2.647 0.00 0.00 O+0 HETATM 4 C UNK 0 2.459 3.131 -2.891 0.00 0.00 C+0 HETATM 5 O UNK 0 2.908 2.788 -4.204 0.00 0.00 O+0 HETATM 6 C UNK 0 2.069 1.813 -4.868 0.00 0.00 C+0 HETATM 7 C UNK 0 1.296 2.495 -6.030 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.054 2.009 -6.145 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.917 2.469 -5.201 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.592 3.273 -4.335 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.333 1.877 -5.370 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.989 2.602 -6.585 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.813 3.821 -6.169 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.998 3.446 -5.243 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.233 3.080 -6.088 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.357 4.674 -4.384 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.645 2.243 -4.322 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.129 2.155 -4.060 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.749 1.260 -2.874 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.666 1.835 -1.659 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.276 1.162 -0.384 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.141 -0.371 -0.476 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.536 -1.044 0.839 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.115 -0.525 1.176 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.461 -0.700 2.042 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.147 -1.484 3.314 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.158 -2.999 3.101 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.742 -3.704 4.282 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.584 -3.548 5.418 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.978 -2.666 6.362 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.701 -3.089 6.853 0.00 0.00 C+0 HETATM 32 C UNK 0 0.523 -2.401 6.223 0.00 0.00 C+0 HETATM 33 O UNK 0 0.489 -1.440 5.467 0.00 0.00 O+0 HETATM 34 O UNK 0 1.710 -2.904 6.653 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.506 -4.612 6.827 0.00 0.00 C+0 HETATM 36 O UNK 0 0.481 -4.990 7.805 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.842 -5.272 7.133 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.650 -6.689 7.258 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.851 -4.952 6.026 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.161 -5.068 6.608 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.253 -3.465 1.911 0.00 0.00 C+0 HETATM 42 C UNK 0 0.239 -3.454 2.313 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.603 -4.955 1.631 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.581 -2.601 0.636 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.819 -3.010 -0.644 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.440 -2.366 -1.890 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.512 -0.813 -1.854 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.058 -0.280 -1.993 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.431 -0.228 -3.086 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.791 -0.980 -3.159 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.688 -0.423 -4.447 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.234 0.354 -5.649 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.489 -0.199 -6.049 0.00 0.00 O+0 HETATM 54 O UNK 0 1.984 2.310 -7.276 0.00 0.00 O+0 HETATM 55 C UNK 0 2.037 0.943 -7.697 0.00 0.00 C+0 HETATM 56 C UNK 0 2.410 -0.027 -6.575 0.00 0.00 C+0 HETATM 57 O UNK 0 1.244 -0.740 -6.124 0.00 0.00 O+0 HETATM 58 C UNK 0 3.011 0.709 -5.383 0.00 0.00 C+0 HETATM 59 O UNK 0 3.239 -0.274 -4.349 0.00 0.00 O+0 HETATM 60 C UNK 0 3.259 2.312 -1.858 0.00 0.00 C+0 HETATM 61 O UNK 0 2.847 0.935 -1.867 0.00 0.00 O+0 HETATM 62 C UNK 0 3.130 2.926 -0.456 0.00 0.00 C+0 HETATM 63 O UNK 0 3.003 1.885 0.536 0.00 0.00 O+0 HETATM 64 C UNK 0 1.939 3.892 -0.350 0.00 0.00 C+0 HETATM 65 O UNK 0 1.979 4.424 0.983 0.00 0.00 O+0 HETATM 66 C UNK 0 0.704 4.647 1.584 0.00 0.00 C+0 HETATM 67 O UNK 0 0.842 5.647 2.600 0.00 0.00 O+0 HETATM 68 C UNK 0 1.600 5.193 3.725 0.00 0.00 C+0 HETATM 69 C UNK 0 0.894 4.023 4.412 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.418 4.443 4.837 0.00 0.00 O+0 HETATM 71 C UNK 0 0.734 2.847 3.432 0.00 0.00 C+0 HETATM 72 O UNK 0 1.987 2.221 3.091 0.00 0.00 O+0 HETATM 73 C UNK 0 2.366 1.202 4.041 0.00 0.00 C+0 HETATM 74 O UNK 0 2.829 1.825 5.239 0.00 0.00 O+0 HETATM 75 C UNK 0 3.209 0.868 6.233 0.00 0.00 C+0 HETATM 76 C UNK 0 4.365 -0.003 5.748 0.00 0.00 C+0 HETATM 77 O UNK 0 4.717 -0.977 6.729 0.00 0.00 O+0 HETATM 78 C UNK 0 3.975 -0.685 4.436 0.00 0.00 C+0 HETATM 79 O UNK 0 5.113 -1.397 3.920 0.00 0.00 O+0 HETATM 80 C UNK 0 3.498 0.353 3.419 0.00 0.00 C+0 HETATM 81 O UNK 0 3.090 -0.337 2.227 0.00 0.00 O+0 HETATM 82 C UNK 0 0.054 3.354 2.142 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.346 3.581 2.383 0.00 0.00 O+0 HETATM 84 H UNK 0 0.024 4.930 -2.087 0.00 0.00 H+0 HETATM 85 H UNK 0 0.914 6.338 -2.649 0.00 0.00 H+0 HETATM 86 H UNK 0 0.385 6.257 -0.962 0.00 0.00 H+0 HETATM 87 H UNK 0 2.766 5.774 -1.049 0.00 0.00 H+0 HETATM 88 H UNK 0 1.384 2.942 -2.805 0.00 0.00 H+0 HETATM 89 H UNK 0 1.368 1.372 -4.151 0.00 0.00 H+0 HETATM 90 H UNK 0 1.268 3.581 -5.879 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.223 2.926 -7.301 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.644 1.927 -7.146 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.145 4.535 -5.669 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.180 4.336 -7.066 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.030 2.229 -6.747 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.546 3.920 -6.718 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.082 2.811 -5.448 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.527 4.960 -3.729 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.227 4.474 -3.749 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.598 5.538 -5.014 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.997 1.319 -4.788 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.195 2.322 -3.375 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.862 3.174 -3.740 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.883 2.898 -1.552 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.345 1.629 -0.061 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.033 1.416 0.368 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.176 -0.739 -0.498 0.00 0.00 H+0 HETATM 108 H UNK 0 0.087 0.461 0.759 0.00 0.00 H+0 HETATM 109 H UNK 0 0.675 -1.185 0.812 0.00 0.00 H+0 HETATM 110 H UNK 0 0.056 -0.411 2.248 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.394 0.370 2.279 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.507 -0.894 1.772 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.889 -1.208 4.073 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.194 -1.169 3.739 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.191 -3.303 2.877 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.548 -3.110 5.134 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.678 -2.747 7.897 0.00 0.00 H+0 HETATM 118 H UNK 0 1.607 -3.658 7.286 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.120 -4.962 5.862 0.00 0.00 H+0 HETATM 120 H UNK 0 0.314 -5.947 7.962 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.208 -4.939 8.113 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.539 -7.061 7.425 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.805 -5.715 5.239 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.813 -4.886 5.908 0.00 0.00 H+0 HETATM 125 H UNK 0 0.549 -2.508 2.758 0.00 0.00 H+0 HETATM 126 H UNK 0 0.890 -3.660 1.457 0.00 0.00 H+0 HETATM 127 H UNK 0 0.455 -4.227 3.061 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.922 -5.406 0.903 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.534 -5.563 2.540 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.625 -5.056 1.247 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.638 -2.834 0.423 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.871 -4.093 -0.791 0.00 0.00 H+0 HETATM 133 H UNK 0 0.245 -2.766 -0.583 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.443 -2.792 -1.982 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.884 -2.700 -2.774 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.023 0.808 -2.095 0.00 0.00 H+0 HETATM 137 H UNK 0 0.457 -0.722 -2.852 0.00 0.00 H+0 HETATM 138 H UNK 0 0.581 -0.548 -1.158 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.666 -2.005 -3.522 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.300 -1.026 -2.193 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.501 -0.509 -3.840 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.665 -1.492 -4.693 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.649 -0.105 -4.360 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.565 0.179 -6.500 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.330 -1.124 -6.308 0.00 0.00 H+0 HETATM 146 H UNK 0 1.081 0.678 -8.163 0.00 0.00 H+0 HETATM 147 H UNK 0 2.804 0.904 -8.478 0.00 0.00 H+0 HETATM 148 H UNK 0 3.092 -0.797 -6.952 0.00 0.00 H+0 HETATM 149 H UNK 0 1.562 -1.238 -5.340 0.00 0.00 H+0 HETATM 150 H UNK 0 3.990 1.127 -5.648 0.00 0.00 H+0 HETATM 151 H UNK 0 3.305 0.206 -3.494 0.00 0.00 H+0 HETATM 152 H UNK 0 4.319 2.305 -2.136 0.00 0.00 H+0 HETATM 153 H UNK 0 2.958 0.638 -0.937 0.00 0.00 H+0 HETATM 154 H UNK 0 4.051 3.472 -0.214 0.00 0.00 H+0 HETATM 155 H UNK 0 2.823 2.379 1.372 0.00 0.00 H+0 HETATM 156 H UNK 0 1.014 3.320 -0.499 0.00 0.00 H+0 HETATM 157 H UNK 0 0.025 5.086 0.848 0.00 0.00 H+0 HETATM 158 H UNK 0 2.619 4.933 3.417 0.00 0.00 H+0 HETATM 159 H UNK 0 1.667 6.041 4.414 0.00 0.00 H+0 HETATM 160 H UNK 0 1.448 3.737 5.308 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.295 5.217 5.417 0.00 0.00 H+0 HETATM 162 H UNK 0 0.057 2.104 3.876 0.00 0.00 H+0 HETATM 163 H UNK 0 1.496 0.567 4.241 0.00 0.00 H+0 HETATM 164 H UNK 0 2.341 0.265 6.523 0.00 0.00 H+0 HETATM 165 H UNK 0 3.512 1.418 7.131 0.00 0.00 H+0 HETATM 166 H UNK 0 5.253 0.619 5.580 0.00 0.00 H+0 HETATM 167 H UNK 0 5.264 -1.633 6.251 0.00 0.00 H+0 HETATM 168 H UNK 0 3.205 -1.446 4.609 0.00 0.00 H+0 HETATM 169 H UNK 0 4.838 -1.683 3.025 0.00 0.00 H+0 HETATM 170 H UNK 0 4.339 0.996 3.131 0.00 0.00 H+0 HETATM 171 H UNK 0 2.889 0.360 1.568 0.00 0.00 H+0 HETATM 172 H UNK 0 0.119 2.572 1.386 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.398 4.109 3.211 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 64 3 1 87 CONECT 3 2 4 CONECT 4 60 3 5 88 CONECT 5 6 4 CONECT 6 7 58 5 89 CONECT 7 6 54 8 90 CONECT 8 9 7 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 12 9 52 18 CONECT 12 11 13 91 92 CONECT 13 12 14 93 94 CONECT 14 13 17 15 16 CONECT 15 14 95 96 97 CONECT 16 14 98 99 100 CONECT 17 18 14 101 102 CONECT 18 17 19 11 103 CONECT 19 20 49 18 CONECT 20 19 21 104 CONECT 21 22 20 105 106 CONECT 22 47 21 23 107 CONECT 23 22 24 25 44 CONECT 24 23 108 109 110 CONECT 25 26 23 111 112 CONECT 26 27 25 113 114 CONECT 27 26 28 41 115 CONECT 28 27 29 CONECT 29 39 30 28 116 CONECT 30 31 29 CONECT 31 32 35 30 117 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 32 118 CONECT 35 36 37 31 119 CONECT 36 35 120 CONECT 37 38 39 35 121 CONECT 38 37 122 CONECT 39 40 29 37 123 CONECT 40 39 124 CONECT 41 42 43 27 44 CONECT 42 41 125 126 127 CONECT 43 41 128 129 130 CONECT 44 41 23 45 131 CONECT 45 46 44 132 133 CONECT 46 45 47 134 135 CONECT 47 46 22 49 48 CONECT 48 47 136 137 138 CONECT 49 47 50 19 51 CONECT 50 49 139 140 141 CONECT 51 49 52 142 143 CONECT 52 51 11 53 144 CONECT 53 52 145 CONECT 54 55 7 CONECT 55 56 54 146 147 CONECT 56 58 55 57 148 CONECT 57 56 149 CONECT 58 6 56 59 150 CONECT 59 58 151 CONECT 60 4 62 61 152 CONECT 61 60 153 CONECT 62 60 64 63 154 CONECT 63 62 155 CONECT 64 62 2 65 156 CONECT 65 64 66 CONECT 66 82 67 65 157 CONECT 67 68 66 CONECT 68 69 67 158 159 CONECT 69 71 68 70 160 CONECT 70 69 161 CONECT 71 82 69 72 162 CONECT 72 71 73 CONECT 73 80 74 72 163 CONECT 74 75 73 CONECT 75 76 74 164 165 CONECT 76 78 75 77 166 CONECT 77 76 167 CONECT 78 80 76 79 168 CONECT 79 78 169 CONECT 80 73 78 81 170 CONECT 81 80 171 CONECT 82 66 71 83 172 CONECT 83 82 173 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 4 CONECT 89 6 CONECT 90 7 CONECT 91 12 CONECT 92 12 CONECT 93 13 CONECT 94 13 CONECT 95 15 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 20 CONECT 105 21 CONECT 106 21 CONECT 107 22 CONECT 108 24 CONECT 109 24 CONECT 110 24 CONECT 111 25 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 29 CONECT 117 31 CONECT 118 34 CONECT 119 35 CONECT 120 36 CONECT 121 37 CONECT 122 38 CONECT 123 39 CONECT 124 40 CONECT 125 42 CONECT 126 42 CONECT 127 42 CONECT 128 43 CONECT 129 43 CONECT 130 43 CONECT 131 44 CONECT 132 45 CONECT 133 45 CONECT 134 46 CONECT 135 46 CONECT 136 48 CONECT 137 48 CONECT 138 48 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 53 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 66 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 70 CONECT 162 71 CONECT 163 73 CONECT 164 75 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 78 CONECT 169 79 CONECT 170 80 CONECT 171 81 CONECT 172 82 CONECT 173 83 MASTER 0 0 0 0 0 0 0 0 173 0 364 0 END SMILES for NP0037260 (lancemaside A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0037260 (lancemaside A)InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,46-,47-,48-,49+,50-,54-,55+,56+,57+/m0/s1 3D Structure for NP0037260 (lancemaside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H90O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1191.3210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1190.57203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,46-,47-,48-,49+,50-,54-,55+,56+,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BYBNLTUPSXGVAV-SNSHDPIMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71522140 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
